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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

MP3/daug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5144.6714923     -5145.0596996     0.3882073     0.0000000 5145.0596996
cm-1   171.7     152.8     18.9      
eV -139993.631 0.021 -139993.610 -140004.194 0.019 -140004.176 10.564 0.002 10.566 0.000 140004.194
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).